4,4,5,7-tetramethyl-3,6-dihydro-2H-cyclopenta[b][1,4]oxazin-4-ium

C11H18NO+ — CID 58759438

IUPAC4,4,5,7-tetramethyl-3,6-dihydro-2H-cyclopenta[b][1,4]oxazin-4-ium
SMILESCC1=C2C(=C(C1)C)OCC[N+]2(C)C
InChIInChI=1S/C11H18NO/c1-8-7-9(2)11-10(8)12(3,4)5-6-13-11/h5-7H2,1-4H3/q+1
InChIKeySFRJDDLMKIVBGH-UHFFFAOYSA-N
MW180.27 g/mol
LogP0.80
Rot. Bonds

About 4,4,5,7-tetramethyl-3,6-dihydro-2H-cyclopenta[b][1,4]oxazin-4-ium

4,4,5,7-tetramethyl-3,6-dihydro-2H-cyclopenta[b][1,4]oxazin-4-ium (PubChem CID 58759438) has the molecular formula C11H18NO+ and a molecular weight of 180.27 g/mol. Its IUPAC name is 4,4,5,7-tetramethyl-3,6-dihydro-2H-cyclopenta[b][1,4]oxazin-4-ium.

Molecular Properties

Compound Name4,4,5,7-tetramethyl-3,6-dihydro-2H-cyclopenta[b][1,4]oxazin-4-ium
PubChem CID58759438
Molecular FormulaC11H18NO+
Molecular Weight180.27 g/mol
Exact Mass180.14
IUPAC Name4,4,5,7-tetramethyl-3,6-dihydro-2H-cyclopenta[b][1,4]oxazin-4-ium
SMILESCC1=C2C(=C(C1)C)OCC[N+]2(C)C
InChIInChI=1S/C11H18NO/c1-8-7-9(2)11-10(8)12(3,4)5-6-13-11/h5-7H2,1-4H3/q+1
InChIKeySFRJDDLMKIVBGH-UHFFFAOYSA-N
XLogP0.80
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity310

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,7-tetramethyl-3,6-dihydro-2H-cyclopenta[b][1,4]oxazin-4-ium?
The IUPAC name of 4,4,5,7-tetramethyl-3,6-dihydro-2H-cyclopenta[b][1,4]oxazin-4-ium (CID 58759438) is 4,4,5,7-tetramethyl-3,6-dihydro-2H-cyclopenta[b][1,4]oxazin-4-ium.
What is the SMILES notation for 4,4,5,7-tetramethyl-3,6-dihydro-2H-cyclopenta[b][1,4]oxazin-4-ium?
The canonical SMILES for 4,4,5,7-tetramethyl-3,6-dihydro-2H-cyclopenta[b][1,4]oxazin-4-ium is CC1=C2C(=C(C1)C)OCC[N+]2(C)C.
What is the InChIKey of 4,4,5,7-tetramethyl-3,6-dihydro-2H-cyclopenta[b][1,4]oxazin-4-ium?
The InChIKey is SFRJDDLMKIVBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO/c1-8-7-9(2)11-10(8)12(3,4)5-6-13-11/h5-7H2,1-4H3/q+1.
What are the key properties of 4,4,5,7-tetramethyl-3,6-dihydro-2H-cyclopenta[b][1,4]oxazin-4-ium?
4,4,5,7-tetramethyl-3,6-dihydro-2H-cyclopenta[b][1,4]oxazin-4-ium has a molecular weight of 180.27 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,7-tetramethyl-3,6-dihydro-2H-cyclopenta[b][1,4]oxazin-4-ium is sourced from PubChem (CID 58759438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).